2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 766751
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N(CCCN2CCCC2)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1(Cc2c(C1)cccc2)C(=O)N(CCCN1CCCC1)C
• InChI: InChI=1S/C24H37N3O2/c1-19-17-27(18-20(2)29-19)24(15-21-9-4-5-10-22(21)16-24)23(28)25(3)11-8-14-26-12-6-7-13-26/h4-5,9-10,19-20H,6-8,11-18H2,1-3H3/t19-,20+
• InChIKey: QDDZBRXVUQTSTA-BGYRXZFFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-methyl-N-[3-(pyrrolidin-1-yl)propyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-methyl-N-[3-(1-pyrrolidinyl)propyl]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0654325
• LogD (pH = 7.4): 0.7025106
• Log P: 2.7485507
• 摩尔折射率: 118.4131 cm^3
• 极化性: 46.247757 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.42
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6