(1S,5R)-3-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 578412
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)C2CCN(Cc3occc3)CC2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O3/c1-20-16-5-4-15(18(20)23)11-22(12-16)19(24)14-6-8-21(9-7-14)13-17-3-2-10-25-17/h2-3,10,14-16H,4-9,11-13H2,1H3/t15-,16+/m0/s1
• InChIKey: VANGUXJTSDBYEE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[1-(2-furylmethyl)piperidin-4-yl]carbonyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2231114
• LogD (pH = 7.4): -0.44933495
• Log P: 0.44607913
• 摩尔折射率: 94.5338 cm^3
• 极化性: 36.59205 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3