2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-(2-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridine-3-carboxamide

• ChemBase编号: 773827
• 分子式: C29H40N4O4
• 平均质量: 508.6523
• 单一同位素质量: 508.30495578
• SMILES: c1(N2C[C@H](O[C@H](C2)C)C)nc(c2c(OC)cccc2)ccc1C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1C[C@H](C)O[C@@H](C1)C)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C29H40N4O4/c1-21-18-32(19-22(2)37-21)27-24(10-11-25(31-27)23-8-4-5-9-26(23)35-3)28(34)30-20-29(12-6-7-13-29)33-14-16-36-17-15-33/h4-5,8-11,21-22H,6-7,12-20H2,1-3H3,(H,30,34)/t21-,22+
• InChIKey: KZBMPEKVHNCBBH-SZPZYZBQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-(2-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-(2-methoxyphenyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}pyridine-3-carboxamide
• 别名: 2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-6-(2-methoxyphenyl)-N-{[1-(4-morpholinyl)cyclopentyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.210463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6529531
• LogD (pH = 7.4): 3.974099
• Log P: 4.10106
• 摩尔折射率: 145.1542 cm^3
• 极化性: 57.063072 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.23
• LOG S: -5.4
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6