(1R,5S,6R,7S)-6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 663985
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: [C@H]12[C@@H](C(=O)N3CCN(C4CCCC4)CCC3)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: CN1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)C=C2)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29N3O3/c1-21-13-20-8-7-15(26-20)16(17(20)19(21)25)18(24)23-10-4-9-22(11-12-23)14-5-2-3-6-14/h7-8,14-17H,2-6,9-13H2,1H3/t15-,16-,17+,20-/m0/s1
• InChIKey: NCIQBUYMNDBAFC-LJCCNALRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-3-methyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,5S,6R,7S)-6-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-3-methyl-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (1R*,5S*,6R*,7S*)-6-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-en-4-one

理论计算性质

JChem

• Acid pKa: 16.401072
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.110596
• LogD (pH = 7.4): -1.4891444
• Log P: 0.057719707
• 摩尔折射率: 98.8958 cm^3
• 极化性: 38.335014 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 2