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

• ChemBase编号: 830333
• 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)NC2CCN(CC2)CCC)Cc2c(C1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C24H37N3O2/c1-4-11-26-12-9-22(10-13-26)25-23(28)24(27-16-18(2)29-19(3)17-27)14-20-7-5-6-8-21(20)15-24/h5-8,18-19,22H,4,9-17H2,1-3H3,(H,25,28)/t18-,19+
• InChIKey: SSCGRJHBKSQDDN-KDURUIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.598183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5730484
• LogD (pH = 7.4): 1.1181376
• Log P: 2.9466093
• 摩尔折射率: 117.8146 cm^3
• 极化性: 46.247757 Å^3
• 极化表面积: 44.81 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: 3.23
• LOG S: -3.35
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3