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

• ChemBase编号: 527995
• 分子式: C31H31N3O3
• 平均质量: 493.59614
• 单一同位素质量: 493.23654187
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)c1cc(C#C)ccc1)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C31H31N3O3/c1-3-22-9-7-11-24(19-22)30(36)34-17-14-31(15-18-34)26-13-6-5-12-25(26)28(33-27(35)4-2)29(31)37-21-23-10-8-16-32-20-23/h1,5-13,16,19-20,28-29H,4,14-15,17-18,21H2,2H3,(H,33,35)/t28-,29+/m1/s1
• InChIKey: HHYVBPFHAWNWAR-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.998178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3954782
• LogD (pH = 7.4): 3.4547997
• Log P: 3.455626
• 摩尔折射率: 140.2599 cm^3
• 极化性: 54.714672 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.88
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6