(3R,5S)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 653043
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)N(Cc2cc3c(CN(C3)C)cc2)C)CNC1)N1CCOCC1
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C22H32N4O3/c1-24-14-17-4-3-16(9-20(17)15-24)13-25(2)21(27)18-10-19(12-23-11-18)22(28)26-5-7-29-8-6-26/h3-4,9,18-19,23H,5-8,10-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: OEUITQKEHPTCJY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.332868
• LogD (pH = 7.4): -2.1480553
• Log P: -0.10579263
• 摩尔折射率: 113.0228 cm^3
• 极化性: 43.761284 Å^3
• 极化表面积: 65.12 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4