(3aR,6aR)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 731397
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H29N5O/c25-18(21-9-17-15-6-3-7-16(15)22-23-17)19-11-20-8-13(19)10-24(12-19)14-4-1-2-5-14/h13-14,20H,1-12H2,(H,21,25)(H,22,23)/t13-,19-/m1/s1
• InChIKey: HJTLTERPUPOFAF-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063057
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.730573
• LogD (pH = 7.4): -4.082341
• Log P: 0.7173322
• 摩尔折射率: 98.1856 cm^3
• 极化性: 37.789806 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 1.91
• LOG S: -3.34
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4