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

• ChemBase编号: 362707
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)c2oc(c(c2)CN2CCCC2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C20H29N3O3/c1-3-17-15(11-22-8-4-5-9-22)10-18(26-17)20(25)23-12-14-6-7-16(13-23)21(2)19(14)24/h10,14,16H,3-9,11-13H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CNJUISSJIWGIBY-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-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): -1.4221472
• LogD (pH = 7.4): 0.3508333
• Log P: 1.1584326
• 摩尔折射率: 100.6228 cm^3
• 极化性: 38.146397 Å^3
• 极化表面积: 57.0 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: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.74
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4