N-[(2R,3R)-2-methoxy-1'-(pyridin-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 567093
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(CC2)Cc1ncccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccccn1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-3-20(27)25-21-18-9-4-5-10-19(18)23(22(21)28-2)11-14-26(15-12-23)16-17-8-6-7-13-24-17/h4-10,13,21-22H,3,11-12,14-16H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: UPTYMKHEEANCKO-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(pyridin-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(pyridin-2-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(2-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.249453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13026635
• LogD (pH = 7.4): 1.631325
• Log P: 2.305194
• 摩尔折射率: 109.6237 cm^3
• 极化性: 43.086685 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3