3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase编号: 458585
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C20H29N3O3/c1-13-11-23(12-14(2)26-13)16-6-8-22(9-7-16)20(25)17-10-15-4-3-5-18(15)21-19(17)24/h10,13-14,16H,3-9,11-12H2,1-2H3,(H,21,24)/t13-,14+
• InChIKey: PXKJWMZLZUPIMH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC传统名: 3-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• 别名: 3-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 10.9639015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1249936
• LogD (pH = 7.4): -0.35616753
• Log P: 0.3902007
• 摩尔折射率: 101.9213 cm^3
• 极化性: 38.813026 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.26
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2