N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 668944
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CC1=CCCCC1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C30H37N3O3/c1-2-26(34)32-28-24-12-6-7-13-25(24)30(29(28)36-21-23-11-8-16-31-20-23)14-17-33(18-15-30)27(35)19-22-9-4-3-5-10-22/h6-9,11-13,16,20,28-29H,2-5,10,14-15,17-19,21H2,1H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: LYCZYGLKONRYDI-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(cyclohex-1-en-1-yl)acetyl]-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-1'-(1-cyclohexen-1-ylacetyl)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.1237955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2869925
• LogD (pH = 7.4): 3.3463144
• Log P: 3.3471406
• 摩尔折射率: 141.0444 cm^3
• 极化性: 54.684216 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.23
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6