(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]-decahydroquinazoline-2,4-diamine

• ChemBase编号: 2288
• 分子式: C17H33N5
• 平均质量: 307.47742
• 单一同位素质量: 307.27359608
• SMILES: [C@H]1(N[C@@H]2[C@H]([C@@H](N1)N)C[C@H](CC2)CN1CC[C@@H]2[C@@H]1CCCC2)N
• Canonical SMILES: N[C@H]1N[C@@H](N)[C@H]2[C@@H](N1)CC[C@@H](C2)CN1CC[C@@H]2[C@@H]1CCCC2
• InChI: InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
• InChIKey: HDQIGGQUKAQTGU-SZTTVXCBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]-decahydroquinazoline-2,4-diamine
• IUPAC传统名: (2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydroindol-1-ylmethyl]-decahydroquinazoline-2,4-diamine
• 别名: 6-(Octahydro-1h-Indol-1-Ylmethyl)Decahydroquinazoline-2,4-Diamine

登记号

• PubChem SID: 46505268; 160965741
• PubChem CID: 17754203

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.5945888
• LogD (pH = 7.4): -2.5151124
• Log P: 1.6080931
• 摩尔折射率: 89.0228 cm^3
• 极化性: 36.77685 Å^3
• 极化表面积: 79.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.33
• LOG S: -2.87
• 溶解度: 4.15e-01 g/l

详细说明

DrugBank - DB02559

Drug information: experimental