methyl N-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}methyl)carbamate

• ChemBase编号: 748223
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(CN(C(=O)CNC(=O)OC)C)Cc2c(C1)cccc2)C
• Canonical SMILES: COC(=O)NCC(=O)N(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C16H23N3O3/c1-18-10-13-7-5-4-6-12(13)8-14(18)11-19(2)15(20)9-17-16(21)22-3/h4-7,14H,8-11H2,1-3H3,(H,17,21)
• InChIKey: QVJZBIRHGMRENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-({methyl[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]carbamoyl}methyl)carbamate
• IUPAC传统名: methyl N-({methyl[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]carbamoyl}methyl)carbamate
• 别名: methyl (2-{methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amino}-2-oxoethyl)carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.747902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5302706
• LogD (pH = 7.4): 0.20668343
• Log P: 0.7738449
• 摩尔折射率: 84.2979 cm^3
• 极化性: 32.655506 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5