N-[3-(1H-indol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide

• ChemBase编号: 363683
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCC2)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N3O2/c31-25(18-9-13-30(14-10-18)26(32)22-17-27(22)11-4-12-27)28-21-7-3-6-19(15-21)24-16-20-5-1-2-8-23(20)29-24/h1-3,5-8,15-16,18,22,29H,4,9-14,17H2,(H,28,31)
• InChIKey: YMJIRKZOIUTTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-indol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• IUPAC传统名: N-[3-(1H-indol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• 别名: N-[3-(1H-indol-2-yl)phenyl]-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -7.42

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.810924
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9381688
• LogD (pH = 7.4): 3.93817
• Log P: 3.93817
• 摩尔折射率: 126.2404 cm^3
• 极化性: 50.686897 Å^3
• 极化表面积: 65.2 Å^2