methyl N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate

• ChemBase编号: 742189
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CNC(=O)OC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: COC(=O)NCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-26-20(25)21-12-19(24)23-14-17-9-10-18(23)15-22(13-17)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,17-18H,5,8-15H2,1H3,(H,21,25)/t17-,18+/m0/s1
• InChIKey: VOHMJAJVZNXJMO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate
• IUPAC传统名: methyl N-{2-oxo-2-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}carbamate
• 别名: methyl {2-oxo-2-[(1S*,5R*)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.799797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4909478
• LogD (pH = 7.4): -0.013620933
• Log P: 1.8059804
• 摩尔折射率: 100.5265 cm^3
• 极化性: 39.2163 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.16
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7