(1S,5R)-3-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 518661
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c2cc(OC)ccc2n(c1C)C
• InChI: InChI=1S/C22H29N3O3/c1-5-10-25-16-7-6-15(21(25)26)12-24(13-16)22(27)20-14(2)23(3)19-9-8-17(28-4)11-18(19)20/h8-9,11,15-16H,5-7,10,12-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: CFGUOXKKLNQYLF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methoxy-1,2-dimethyl-1H-indole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methoxy-1,2-dimethylindole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methoxy-1,2-dimethyl-1H-indol-3-yl)carbonyl]-6-propyl-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): 2.272566
• LogD (pH = 7.4): 2.2725666
• Log P: 2.2725666
• 摩尔折射率: 109.3432 cm^3
• 极化性: 42.57458 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4