(2S)-1-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 745906
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)N2[C@H](C(=O)N)CCC2)(N2CCCCC2)Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)C1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H27N3O2/c21-18(24)17-9-6-12-23(17)19(25)20(22-10-4-1-5-11-22)13-15-7-2-3-8-16(15)14-20/h2-3,7-8,17H,1,4-6,9-14H2,(H2,21,24)/t17-/m0/s1
• InChIKey: WLCKXLKNFCTKCS-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-(piperidin-1-yl)-1,3-dihydroindene-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: 1-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.15349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.71837115
• LogD (pH = 7.4): 1.0498489
• Log P: 1.7886599
• 摩尔折射率: 97.4106 cm^3
• 极化性: 37.862915 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -1.76
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 3