(1R,5R)-6-(cyclopropylmethyl)-3-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 757487
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)c2n(ccc2)C(C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: CC(n1cccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)C
• InChI: InChI=1S/C19H29N3O/c1-14(2)22-9-3-4-18(22)19(23)21-12-16-7-8-17(13-21)20(11-16)10-15-5-6-15/h3-4,9,14-17H,5-8,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LHJYINQWPOWCAO-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(1-isopropylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(1-isopropyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7576717
• LogD (pH = 7.4): 0.813387
• Log P: 2.4659655
• 摩尔折射率: 93.4437 cm^3
• 极化性: 35.91321 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.82
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4