9-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 707413
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)CN1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1[nH]c2c(c1C)cc(cc2)Cl)C
• InChI: InChI=1S/C20H29ClN4/c1-15-17-12-16(21)4-5-18(17)22-19(15)13-25-8-6-20(7-9-25)14-23(2)10-11-24(20)3/h4-5,12,22H,6-11,13-14H2,1-3H3
• InChIKey: VJOOTDWWRTZDPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 16.652098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.929779
• LogD (pH = 7.4): 0.24035467
• Log P: 2.8485663
• 摩尔折射率: 106.8015 cm^3
• 极化性: 42.569107 Å^3
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.33
• 极化表面积: 25.51 Å^2
• 可自由旋转的化学键: 2