N-cyclopropyl-2-methyl-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 581575
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C(=O)(C1N(Cc2c(C1)cccc2)C)N(C1CC1)Cc1cscc1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(C1CC1)Cc1ccsc1
• InChI: InChI=1S/C19H22N2OS/c1-20-12-16-5-3-2-4-15(16)10-18(20)19(22)21(17-6-7-17)11-14-8-9-23-13-14/h2-5,8-9,13,17-18H,6-7,10-12H2,1H3
• InChIKey: CQEKQBCFUYEKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-methyl-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-methyl-N-(thiophen-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N-cyclopropyl-2-methyl-N-(3-thienylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6309743
• LogD (pH = 7.4): 3.0723023
• Log P: 3.25536
• 摩尔折射率: 94.2854 cm^3
• 极化性: 36.41457 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4