N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 424536
• 分子式: C22H26N2O
• 平均质量: 334.45464
• 单一同位素质量: 334.20451346
• SMILES: C(=O)(N(CC1CN(c2ccccc2)CC1)C)c1cc2c(cc1)CCC2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)CCC2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-23(22(25)20-11-10-18-6-5-7-19(18)14-20)15-17-12-13-24(16-17)21-8-3-2-4-9-21/h2-4,8-11,14,17H,5-7,12-13,15-16H2,1H3
• InChIKey: NJYBHUZKFLMLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-5-indanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1029253
• LogD (pH = 7.4): 4.2521615
• Log P: 4.254439
• 摩尔折射率: 103.8788 cm^3
• 极化性: 38.871967 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: 1
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.52
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4