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

• ChemBase编号: 558105
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-11-10-23-16-5-4-15(19(23)24)12-22(13-16)20(25)18-7-6-17(27-18)14-21-8-2-3-9-21/h6-7,15-16H,2-5,8-14H2,1H3/t15-,16+/m0/s1
• InChIKey: MIXLUWNKJIXRRK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0600212
• LogD (pH = 7.4): -0.3101516
• Log P: 0.30937448
• 摩尔折射率: 101.8701 cm^3
• 极化性: 38.940758 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6