2-methyl-3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 790027
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)C1N(CC3(C1)CCNCC3)C)C2
• Canonical SMILES: CN1CC2(CC1C(=O)N1CCc3c(C1)c1cc(C)ccc1[nH]3)CCNCC2
• InChI: InChI=1S/C22H30N4O/c1-15-3-4-18-16(11-15)17-13-26(10-5-19(17)24-18)21(27)20-12-22(14-25(20)2)6-8-23-9-7-22/h3-4,11,20,23-24H,5-10,12-14H2,1-2H3
• InChIKey: WOVDNLUHZWDYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-3-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-[(2-methyl-2,8-diazaspiro[4.5]dec-3-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.775931
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.600757
• LogD (pH = 7.4): -2.3981504
• Log P: 1.5971901
• 摩尔折射率: 109.1123 cm^3
• 极化性: 43.33626 Å^3
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.69
• 极化表面积: 51.37 Å^2
• 可自由旋转的化学键: 1