N-[2-(1H-indol-3-yl)ethyl]-6-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 850991
• 分子式: C29H33N5O2
• 平均质量: 483.60462
• 单一同位素质量: 483.26342532
• SMILES: C12(C(C1)C(=O)NCCc1c[nH]c3c1cccc3)CCN(C(=O)CCn1c(nc3c1cccc3)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCc1c[nH]c2c1cccc2)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C29H33N5O2/c1-20-32-25-8-4-5-9-26(25)34(20)15-11-27(35)33-16-12-29(13-17-33)18-23(29)28(36)30-14-10-21-19-31-24-7-3-2-6-22(21)24/h2-9,19,23,31H,10-18H2,1H3,(H,30,36)
• InChIKey: PPRBUYGCLCHASA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-6-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.650039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0052853
• LogD (pH = 7.4): 2.6630824
• Log P: 2.686731
• 摩尔折射率: 139.4819 cm^3
• 极化性: 56.133095 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 2.21
• LOG S: -6.67
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7