(1S,2R)-N1-(isoquinolin-5-ylmethyl)-N1-methyl-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide

• ChemBase编号: 317518
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)([C@@H]1[C@H](C(=O)NCC=C)CCCC1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: C=CCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H27N3O2/c1-3-12-24-21(26)19-9-4-5-10-20(19)22(27)25(2)15-17-8-6-7-16-14-23-13-11-18(16)17/h3,6-8,11,13-14,19-20H,1,4-5,9-10,12,15H2,2H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: MPBJBKNFDCKICY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-N1-(isoquinolin-5-ylmethyl)-N1-methyl-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• IUPAC传统名: (1S,2R)-N1-(isoquinolin-5-ylmethyl)-N1-methyl-N2-(prop-2-en-1-yl)cyclohexane-1,2-dicarboxamide
• 别名: (1S*,2R*)-N'-allyl-N-(isoquinolin-5-ylmethyl)-N-methylcyclohexane-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.602881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.287988
• LogD (pH = 7.4): 2.395952
• Log P: 2.3975713
• 摩尔折射率: 106.4889 cm^3
• 极化性: 42.33769 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6