1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one

• ChemBase编号: 784291
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2)C
• InChI: InChI=1S/C20H27ClN4O/c1-23-8-5-15(12-23)24(2)9-7-20(26)25-10-6-19-17(13-25)16-11-14(21)3-4-18(16)22-19/h3-4,11,15,22H,5-10,12-13H2,1-2H3
• InChIKey: PBBBEBPMMDFHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• 别名: N-[3-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-oxopropyl]-N,1-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 15.399395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.049967
• LogD (pH = 7.4): -0.60008395
• Log P: 1.6708894
• 摩尔折射率: 106.7748 cm^3
• 极化性: 42.294933 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.97
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4