7-(cyclopropylmethyl)-2-(3,4,7-trimethyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 442534
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C24H33N3O/c1-16-5-6-17(2)21-20(16)18(3)22(25-21)23(28)27-12-10-24(15-27)9-4-11-26(14-24)13-19-7-8-19/h5-6,19,25H,4,7-15H2,1-3H3
• InChIKey: BIXWWIHVINHUGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3,4,7-trimethyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3,4,7-trimethyl-1H-indole-2-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.200537
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74103457
• LogD (pH = 7.4): 1.9080868
• Log P: 4.158625
• 摩尔折射率: 115.741 cm^3
• 极化性: 45.136635 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.0
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 3