(1S,9aR)-1-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine

• ChemBase编号: 520749
• 分子式: C22H31N3
• 平均质量: 337.50164
• 单一同位素质量: 337.25179801
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Cc1ccc2c(c1)c1CN(CCc1[nH]2)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H31N3/c1-16-7-8-20-18(13-16)19-15-24(12-9-21(19)23-20)14-17-5-4-11-25-10-3-2-6-22(17)25/h7-8,13,17,22-23H,2-6,9-12,14-15H2,1H3/t17-,22+/m0/s1
• InChIKey: JUHDLKCNXDQJCS-HTAPYJJXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9aR)-1-({8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1S,9aR)-1-({8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-octahydro-1H-quinolizine
• 别名: 8-methyl-2-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 16.174923
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.6295793
• LogD (pH = 7.4): 1.3691559
• Log P: 3.697111
• 摩尔折射率: 106.0084 cm^3
• 极化性: 42.1187 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -4.47
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2