methyl 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]cyclopropane-1-carboxylate

• ChemBase编号: 552029
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: C1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)(CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1(CC1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21NO6/c1-23-17(22)18(5-6-18)16(21)19-7-4-12(13(20)9-19)11-2-3-14-15(8-11)25-10-24-14/h2-3,8,12-13,20H,4-7,9-10H2,1H3/t12-,13+/m0/s1
• InChIKey: NKVFFXOPJMCXBD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]cyclopropane-1-carboxylate
• IUPAC传统名: methyl 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]cyclopropane-1-carboxylate
• 别名: methyl 1-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}cyclopropanecarboxylate

理论计算性质

JChem

• Acid pKa: 14.468301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98793375
• LogD (pH = 7.4): 0.98793375
• Log P: 0.98793375
• 摩尔折射率: 86.4828 cm^3
• 极化性: 34.277683 Å^3
• 极化表面积: 85.3 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.63
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 4