2-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 665951
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: N1(C(C(=O)NCc2cc(CN3CCCC3)ccc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C23H29N3O/c1-25-17-21-10-3-2-9-20(21)14-22(25)23(27)24-15-18-7-6-8-19(13-18)16-26-11-4-5-12-26/h2-3,6-10,13,22H,4-5,11-12,14-17H2,1H3,(H,24,27)
• InChIKey: OEQAICHETZXPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-[3-(1-pyrrolidinylmethyl)benzyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.52796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.715475
• LogD (pH = 7.4): 1.1110945
• Log P: 3.1328714
• 摩尔折射率: 111.1554 cm^3
• 极化性: 43.007687 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5